CID 20111767

1,2,3-propanetriol, diacetate propanoate

Structural Information

Molecular Formula

C₁₀H₁₆O₆

SMILES

CCC(=O)OCC(COC(=O)C)OC(=O)C

InChI

InChI=1S/C10H16O6/c1-4-10(13)15-6-9(16-8(3)12)5-14-7(2)11/h9H,4-6H2,1-3H3

InChIKey

LVONJPHZHFUJEU-UHFFFAOYSA-N

Compound name

2,3-diacetyloxypropyl propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 59
Patents: 232.09468 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	233.10196	150.0
[M+Na]+	255.08390	155.6
[M-H]-	231.08740	149.9
[M+NH4]+	250.12850	167.7
[M+K]+	271.05784	157.4
[M+H-H2O]+	215.09194	144.5
[M+HCOO]-	277.09288	170.7
[M+CH3COO]-	291.10853	190.0
[M+Na-2H]-	253.06935	150.4
[M]+	232.09413	156.7
[M]-	232.09523	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe